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Pretomanid (PA-824)

CAT: 0957-S1162-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S1162-10mM/1mLSize:10 mM/1mL
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
187235-37-6
Target
Bacterial
Applications
Microbiology
Smiles
C1C (COC2=NC (=CN21) [N+] (=O) [O-]) OCC3=CC=C (C=C3) OC (F) (F) F
Molecular Formula
C14H12F3N3O5
Additionnal Information
PA-824 is an anti-tuberculosis drug for tuberculosis with MIC less than 2.8 μM.Phase 2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Pretomanid

Persistent forms of tuberculosis (TB) have proven to be a major cause of global morbidity and mortality and a cause for significant concern. Research in recent years has been geared toward the development of novel therapies that target persistent forms of this disease, which have shown resistance to standard therapy regimens. Pretomanid is an antimycobacterial agent that is administered with [Bedaquiline] and [Linezolid] to treat resistant forms of pulmonary TB. It was the first TB drug developed by a nonprofit organization, known as TB Alliance, and was granted FDA approval on August 14, 2019. Unlike other therapeutic regimens for the treatment of resistant TB, which may take 18 months or longer and may not be effective, the pretomanid-containing regimen allows for a more efficacious and shorter duration of treatment with fewer drugs.

CAS Number187235-37-6
PubChem CID456199
IUPAC Name(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26
XLogP2.8
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity468
SMILES
C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
InChIKey
ZLHZLMOSPGACSZ-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of Pretomanid
CAS: 187235-37-6
CID: 456199
Formula: C14H12F3N3O5
MW: 359.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.26
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass359.07290498
Monoisotopic Mass359.07290498
Topological Polar Surface Area91.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity468
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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B3033-5Pretomanid (PA-824)
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